Chemical Properties of 1H-Pyrrole, 1-methyl- (CAS 96-54-8)

InChI

InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

InChI Key

OXHNLMTVIGZXSG-UHFFFAOYSA-N

Formula

C5H7N

SMILES

Cn1cccc1

Molecular Weight¹

81.12

CAS

96-54-8

Other Names

• 1-METHYL PYRROLE
• 1-Methylpyrrol
• 1-methyl-1H-pyrrole
• 1-methylpyrrole
• N-Methyl pyrrole
• N-Methylpyrrol
• N-methylpyrrole
• pyrrole, 1-methyl-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3110; 0.3110]
ω	0.3110		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.3110		KDB
ΔcH°liquid	-3030.30 ± 0.42	kJ/mol	NIST
ΔfH°gas	103.10 ± 0.54	kJ/mol	NIST
ΔfH°liquid	62.38 ± 0.50	kJ/mol	NIST
ΔvapH°	[40.70; 44.60]	kJ/mol
ΔvapH°	44.60 ± 0.02	kJ/mol	NIST
ΔvapH°	40.80 ± 0.20	kJ/mol	NIST
ΔvapH°	40.70	kJ/mol	NIST
ΔvapH°	44.60 ± 0.02	kJ/mol	NIST
IE	[7.94; 8.40]	eV
IE	7.99 ± 0.07	eV	NIST
IE	7.94 ± 0.02	eV	NIST
IE	8.40	eV	NIST
IE	8.09 ± 0.01	eV	NIST
IE	7.95 ± 0.05	eV	NIST
logPoct/wat	1.025		Crippen Calculated Property
McVol	71.830	ml/mol	McGowan Calculated Property
Pc	[4850.00; 4850.43]	kPa
Pc	4850.43	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	4850.00	kPa	KDB
Inp	[695.00; 769.00]
Inp	731.00		NIST
Inp	731.00		NIST
Inp	710.00		NIST
Inp	702.00		NIST
Inp	Outlier 695.00		NIST
Inp	739.00		NIST
Inp	725.00		NIST
Inp	710.00		NIST
Inp	717.00		NIST
Inp	719.00		NIST
Inp	730.00		NIST
Inp	743.00		NIST
Inp	750.00		NIST
Inp	741.00		NIST
Inp	749.00		NIST
Inp	Outlier 769.00		NIST
Inp	716.00		NIST
Inp	722.00		NIST
Inp	760.00		NIST
Inp	751.00		NIST
Inp	737.00		NIST
Inp	750.00		NIST
Inp	740.00		NIST
Inp	741.00		NIST
Inp	742.00		NIST
Inp	736.00		NIST
Inp	743.00		NIST
Inp	740.00		NIST
Inp	747.00		NIST
Inp	750.00		NIST
Inp	750.00		NIST
Inp	731.00		NIST
Inp	715.00		NIST
Inp	735.00		NIST
Inp	740.00		NIST
Inp	738.00		NIST
Inp	737.00		NIST
Inp	722.00		NIST
Inp	743.00		NIST
Inp	744.00		NIST
Inp	722.00		NIST
Inp	715.00		NIST
Inp	715.00		NIST
Inp	717.00		NIST
Inp	715.00		NIST
Inp	717.00		NIST
Inp	731.00		NIST
Inp	737.00		NIST
Inp	715.00		NIST
Ip	[1127.00; 1195.00]
Ip	1171.00		NIST
Ip	1170.00		NIST
Ip	Outlier 1180.00		NIST
Ip	1166.00		NIST
Ip	1160.00		NIST
Ip	Outlier 1195.00		NIST
Ip	1154.00		NIST
Ip	1148.00		NIST
Ip	1140.00		NIST
Ip	1149.00		NIST
Ip	1134.00		NIST
Ip	1155.00		NIST
Ip	1137.00		NIST
Ip	1142.00		NIST
Ip	1153.00		NIST
Ip	1129.00		NIST
Ip	1157.00		NIST
Ip	1145.00		NIST
Ip	1168.00		NIST
Ip	1157.00		NIST
Ip	1149.00		NIST
Ip	1149.00		NIST
Ip	1149.00		NIST
Ip	1127.00		NIST
Ip	Outlier 1180.00		NIST
Ip	1140.00		NIST
Ip	1147.00		NIST
Ip	1139.00		NIST
Ip	1139.00		NIST
Ip	1139.00		NIST
Ip	1132.00		NIST
Ip	1134.00		NIST
Ip	1144.00		NIST
Ip	1139.00		NIST
Ip	1142.00		NIST
Ip	1139.00		NIST
Ip	1129.00		NIST
Ip	1149.00		NIST
Ip	1140.00		NIST
S°liquid	[200.48; 200.52]	J/mol×K
S°liquid	200.52	J/mol×K	NIST
S°liquid	200.48	J/mol×K	NIST
S°liquid	200.48	J/mol×K	NIST
Tboil	[385.70; 387.65]	K
Tboil	385.80	K	KDB
Tboil	385.70	K	NIST
Tboil	386.00 ± 1.50	K	NIST
Tboil	387.65 ± 1.00	K	NIST
Tboil	387.15 ± 4.00	K	NIST
Tboil	385.85 ± 0.30	K	NIST
Tboil	385.95 ± 0.50	K	NIST
Tc	[587.40; 597.00]	K
Tc	597.00	K	Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
Tc	587.40	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc	596.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	596.00	K	KDB
Tfus	[216.15; 322.11]	K
Tfus	216.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	322.11	K	KDB
Tfus	216.91	K	NIST
Tfus	216.82 ± 0.08	K	NIST
Tfus	231.20 ± 0.50	K	NIST
Ttriple	[216.87; 216.91]	K
Ttriple	216.91 ± 0.03	K	NIST
Ttriple	216.91 ± 0.02	K	NIST
Ttriple	216.87 ± 0.01	K	NIST
Ttriple	216.91 ± 0.03	K	NIST
Ttriple	216.91 ± 0.02	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[150.06; 150.06]	J/mol×K	[298.15; 298.15]
Cp,liquid	150.06	J/mol×K	298.15	NIST
Cp,liquid	150.06	J/mol×K	298.15	NIST
Cp,liquid	150.06	J/mol×K	298.15	NIST
ΔfusH	[7.82; 7.82]	kJ/mol	[216.90; 216.91]
ΔfusH	7.82	kJ/mol	216.90	NIST
ΔfusH	7.82	kJ/mol	216.90	NIST
ΔfusH	7.82	kJ/mol	216.91	NIST
ΔfusH	7.82	kJ/mol	216.91	NIST
ΔfusH	7.82	kJ/mol	216.91	NIST
ΔvapH	[38.00; 39.00]	kJ/mol	[353.00; 372.00]
ΔvapH	38.00	kJ/mol	353.00	NIST
ΔvapH	39.00	kJ/mol	372.00	NIST
ΔfusS	36.07	J/mol×K	216.91	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[283.27; 411.86]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40817e+01
Coefficient B			-3.09648e+03
Coefficient C			-5.87940e+01
Temperature range, min.			283.27
Temperature range, max.			411.86
Pvap	1.33	kPa	283.27	Calculated Property
Pvap	3.04	kPa	297.56	Calculated Property
Pvap	6.33	kPa	311.85	Calculated Property
Pvap	12.17	kPa	326.13	Calculated Property
Pvap	21.91	kPa	340.42	Calculated Property
Pvap	37.25	kPa	354.71	Calculated Property
Pvap	60.32	kPa	369.00	Calculated Property
Pvap	93.61	kPa	383.28	Calculated Property
Pvap	139.99	kPa	397.57	Calculated Property
Pvap	202.65	kPa	411.86	Calculated Property
Pvap	[4.07e-03; 4753.96]	kPa	[216.91; 610.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			7.94030e+01
Coefficient B			-7.46125e+03
Coefficient C			-9.43097e+00
Coefficient D			4.78467e-06
Coefficient E			0.00000e+00
Temperature range, min.			216.91
Temperature range, max.			610.00
Pvap	4.07e-03	kPa	216.91	Calculated Property
Pvap	0.25	kPa	260.59	Calculated Property
Pvap	4.05	kPa	304.26	Calculated Property
Pvap	28.44	kPa	347.94	Calculated Property
Pvap	118.97	kPa	391.62	Calculated Property
Pvap	352.89	kPa	435.29	Calculated Property
Pvap	827.56	kPa	478.97	Calculated Property
Pvap	1646.79	kPa	522.65	Calculated Property
Pvap	2916.77	kPa	566.32	Calculated Property
Pvap	4753.96	kPa	610.00	Calculated Property
Pvap	[16.49; 71.16]	kPa	[333.40; 373.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66096e+01
Coefficient B			-4.67453e+03
Coefficient C			5.16900e+00
Reference			Eon, Pommier, et al., 1971
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			333.40
Temperature range, max.			373.50
Pvap	16.49	kPa	333.40	Calculated Property
Pvap	19.73	kPa	337.86	Calculated Property
Pvap	23.50	kPa	342.31	Calculated Property
Pvap	27.86	kPa	346.77	Calculated Property
Pvap	32.90	kPa	351.22	Calculated Property
Pvap	38.68	kPa	355.68	Calculated Property
Pvap	45.30	kPa	360.13	Calculated Property
Pvap	52.85	kPa	364.59	Calculated Property
Pvap	61.44	kPa	369.04	Calculated Property
Pvap	71.16	kPa	373.50	Calculated Property
Pvap	[9.58; 270.14]	kPa	[322.11; 422.59]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43055e+01
Coefficient B			-3.15569e+03
Coefficient C			-6.01410e+01
Reference			Osborn and Douslin, 1968
Temperature range, min.			322.11
Temperature range, max.			422.59
Pvap	9.58	kPa	322.11	Calculated Property
Pvap	15.67	kPa	333.27	Calculated Property
Pvap	24.67	kPa	344.44	Calculated Property
Pvap	37.52	kPa	355.60	Calculated Property
Pvap	55.36	kPa	366.77	Calculated Property
Pvap	79.47	kPa	377.93	Calculated Property
Pvap	111.32	kPa	389.10	Calculated Property
Pvap	152.53	kPa	400.26	Calculated Property
Pvap	204.84	kPa	411.43	Calculated Property
Pvap	270.14	kPa	422.59	Calculated Property

Similar Compounds

Find more compounds similar to 1H-Pyrrole, 1-methyl-.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Crippen Method
• Crippen Method
• Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
• Thermodynamic of dissolution and hydrogen bond of the pyrrole, N-methylpyrrole with proton acceptors
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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